ACCESSION: MSBNK-RIKEN-PR307708
RECORD_TITLE: Ginkgolide B; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Ginkgolide B
CH$COMPOUND_CLASS: Ginkgolides and bilobalides
CH$FORMULA: C₂₀H₂₄O₁₀
CH$EXACT_MASS: 424.402
CH$SMILES: CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O
CH$IUPAC: InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3
CH$LINK: INCHIKEY SQOJOAFXDQDRGF-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.343283
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 423.12967054783

PK$SPLASH: splash10-014i-0219200000-22916ae82966b29a561a
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  72.99157 15.0 15
  74.99403 5.0 5
  85.03028 10.0 10
  97.02708 10.0 10
  100.98534 6.0 6
  113.02333 131.0 131
  115.02658 5.0 5
  125.02422 172.0 172
  126.02853 6.0 6
  141.01813 28.0 28
  143.0338 9.0 9
  149.0598 7.0 7
  163.27589 6.0 6
  177.53044 7.0 7
  179.10718 10.0 10
  182.1299 6.0 6
  185.05449 7.0 7
  202.064 5.0 5
  203.08151 5.0 5
  209.05455 5.0 5
  212.04959 5.0 5
  215.14987 7.0 7
  225.11339 6.0 6
  227.34897 6.0 6
  231.09564 6.0 6
  231.10579 5.0 5
  232.11652 14.0 14
  243.13261 8.0 8
  247.14003 6.0 6
  251.14838 6.0 6
  261.14542 30.0 30
  261.16354 5.0 5
  275.12628 15.0 15
  282.4509 5.0 5
  287.11823 6.0 6
  287.13126 20.0 20
  295.48682 5.0 5
  307.12372 5.0 5
  335.11517 5.0 5
  349.12228 9.0 9
  349.1384 22.0 22
  350.13199 15.0 15
  367.13907 1000.0 999
  367.34158 5.0 5
  368.12704 7.0 7
  368.14444 117.0 117
  369.14667 29.0 29
  369.16049 8.0 8
  377.12091 6.0 6
  390.27377 7.0 7
  395.12622 12.0 12
  395.13983 45.0 45
  396.14423 14.0 14
  423.12714 295.0 295
  423.15906 5.0 5
//